The Chinese National Compound Library of Peking University （PKU-CNCL） is a new high-throughput screening collection aimed at driving precompetitive drug discovery and target validation, and is one of satellite libra...
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The Chinese National Compound Library of Peking University （PKU-CNCL） is a new high-throughput screening collection aimed at driving precompetitive drug discovery and target validation, and is one of satellite libraries of the Chinese National Compound Library （CNCL）. It is a chemical database containing binding, functional, and ADMET information for a large number of drug-like bioactive compounds. These data are manually abstracted from the primary literature on a regular basis, and further curated and standardized to maximize their quality and utility across a wide range of chemical biology and drug-discovery research problems. Currently, the database contains 54 000 bioactivity measurements for more than 100 000 compounds. Access, data downloads, and web services are available at： http：//***.
As a valuable resource for drug discovery, natural products remain largely unexplored. The cheminformatics analysis of natural product databases could help us know better about natural products, providing valuable inf...
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As a valuable resource for drug discovery, natural products remain largely unexplored. The cheminformatics analysis of natural product databases could help us know better about natural products, providing valuable information in drug design. In this study, we collected an in-home natural product library consisting of more than 220 000 molecules. The results showed that natural products were distributed more diversely than synthetic compounds and approved drugs in chemical space, and natural products still possessed better scaffold diversity. Besides, natural product scaffolds had more potential in some specific indications, such as antiarthritic, antihypertensive, antiallergic and analgesic. However, the utilization rate of natural product scaffolds is relatively low, especially in terms of potential indications. Therefore, we recommend the greater use of natural products while designing lead libraries.
目的:构建了一种从科研文献提取关键信息建立化学知识库的流程。方法:使用名称转化技术和光学结构识别软件提取化合物结构,使用文献管理软件End Note X8获取文献题录信息,使用机器学习工具Chem Data Extractor和人工注释方法提取文献内...
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目的:构建了一种从科研文献提取关键信息建立化学知识库的流程。方法:使用名称转化技术和光学结构识别软件提取化合物结构,使用文献管理软件End Note X8获取文献题录信息,使用机器学习工具Chem Data Extractor和人工注释方法提取文献内信息,使用计算模拟平台Pipeline Pilot 7.5获取可预测属性,关联开源数据库Ch EMBL获取已知生物活性。结果:成功建立起一种合理、高效的化学知识库构建策略,并采用该策略构建了北京大学海洋天然产物库PKU-MNPD。结论:提出了一种化学知识库的数据汇聚策略,提高了化学知识库构建效率,并且基于原始文献使得构建的数据库内容准确、全面、易于检索。
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